1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid

C23H31F7N2O2 — CID 44536005

IUPAC1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFc1c(CNCC2CCN(CC3CCCCC3)CC2)cccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30F4N2.C2HF3O2/c22-20-18(7-4-8-19(20)21(23,24)25)14-26-13-16-9-11-27(12-10-16)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4,7-8,16-17,26H,1-3,5-6,9-15H2;(H,6,7)
InChIKeyRHWCSRBIFOLAPB-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.86
Rot. Bonds6

About 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid

1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44536005) has the molecular formula C23H31F7N2O2 and a molecular weight of 500.50 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44536005
Molecular FormulaC23H31F7N2O2
Molecular Weight500.50 g/mol
Exact Mass500.23
IUPAC Name1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFc1c(CNCC2CCN(CC3CCCCC3)CC2)cccc1C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30F4N2.C2HF3O2/c22-20-18(7-4-8-19(20)21(23,24)25)14-26-13-16-9-11-27(12-10-16)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4,7-8,16-17,26H,1-3,5-6,9-15H2;(H,6,7)
InChIKeyRHWCSRBIFOLAPB-UHFFFAOYSA-N
XLogP5.86
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44536005) is 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is Fc1c(CNCC2CCN(CC3CCCCC3)CC2)cccc1C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is RHWCSRBIFOLAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F4N2.C2HF3O2/c22-20-18(7-4-8-19(20)21(23,24)25)14-26-13-16-9-11-27(12-10-16)15-17-5-2-1-3-6-17;3-2(4,5)1(6)7/h4,7-8,16-17,26H,1-3,5-6,9-15H2;(H,6,7).
What are the key properties of 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 500.50 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).